MMsINC Database Search


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MMsINC code: MMs03864678

Type: Neutral
Formula: C₁₄H₁₃ClN₂

SMILES:

Clc1c2CC(Nc2c(cc1)C)c1cccnc1

InChI:

InChI=1/C14H13ClN2/c1-9-4-5-12(15)11-7-13(17-14(9)11)10-3-2-6-16-8-10/h2-6,8,13,17H,7H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.099 kcal/mol

Physical Properties
Molecular Weight: 244.725 g/mol	logS: -2.76973	SlogP: 3.84819	Reactive groups: 0

Topological Properties
Globularity: 0.224329	Sterimol/B1: 2.07199	Sterimol/B2: 3.12734	Sterimol/B3: 4.35258
Sterimol/B4: 7.62767	Sterimol/L: 12.1982

Surface and Volume Properties
Accessible surface: 448.443	Positive charged surface: 266.061	Negative charged surface: 182.382	Volume: 232.75
Hydrophobic surface: 408.805	Hydrophilic surface: 39.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.